袁奉博

@yeql5ephQLaGJGgFgpvIDw

Joined on Aug 1, 2018

  • # perturb [TOC] dpdata will disturb the box size and shape and change atom coordinates randomly. ```python3 dpdata.System('./POSCAR').perturb(pert_num=3, box_pert_fraction=0.02, atom_pert_fraction=0.01, atom_pert_style='normal') ``` ### `pert_num` Each frame in the input system will generate `pert_num` frames. That means the command will return a system containing `frames of input system * pert_num` frames. ### `box_pert_fraction` A relative length that determines the leng
     Like  Bookmark
  • # Deep Generator auto_test tutorial. [TOC] ## how to use auto_test ### configure and param.json At this step, we assume that you have prepared some graph files like `graph.*.pb` and the particular pseudopotential `POTCAR`. The main code of this step is ``` dpgen test PARAM MACHINE ``` where `PARAM` and `MACHINE` are both json files. `MACHINE` is the same as above. The whole program contains a series of tasks shown as follows. In each task, there are three stages of work, generate, run and
     Like 1 Bookmark